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	hartrees
Energy at 0K	-876.831491
Energy at 298.15K	-876.832345
HF Energy	-876.831491
Nuclear repulsion energy	129.844527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1225	1208	102.47
2	A'	443	436	154.50
3	A'	279	275	6.16

Atom	x (Å)	y (Å)
P1	0.000	0.854
O2	1.482	0.889
Cl3	-0.697	-1.171

	P1	O2	Cl3
P1		1.4824	2.1415
O2	1.4824		2.9989
Cl3	2.1415	2.9989

Number	Element	Mulliken
1	P	0.678
2	O	-0.417
3	Cl	-0.261

All results from a given calculation for OPCl (Phosphorus oxychloride)

using model chemistry: B97D3/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.373	1.513	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	4.860	1.803	0.000
y	1.803	6.885	0.000
z	0.000	0.000	2.822

<r²>	86.014
(<r²>)^1/2	9.274